2-[difluoro-(4-fluorophenyl)methyl]-N-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C16H11F3N6 — CID 58494466

IUPAC2-[difluoro-(4-fluorophenyl)methyl]-N-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1ccc(C(F)(F)c2nc(Nc3ccn[nH]3)c3cccn3n2)cc1
InChIInChI=1S/C16H11F3N6/c17-11-5-3-10(4-6-11)16(18,19)15-22-14(21-13-7-8-20-23-13)12-2-1-9-25(12)24-15/h1-9H,(H2,20,21,22,23,24)
InChIKeyQUSYNRPDJXJOPG-UHFFFAOYSA-N
MW344.30 g/mol
LogP3.48
Rot. Bonds4

About 2-[difluoro-(4-fluorophenyl)methyl]-N-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-[difluoro-(4-fluorophenyl)methyl]-N-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 58494466) has the molecular formula C16H11F3N6 and a molecular weight of 344.30 g/mol. Its IUPAC name is 2-[difluoro-(4-fluorophenyl)methyl]-N-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-[difluoro-(4-fluorophenyl)methyl]-N-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID58494466
Molecular FormulaC16H11F3N6
Molecular Weight344.30 g/mol
Exact Mass344.10
IUPAC Name2-[difluoro-(4-fluorophenyl)methyl]-N-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1ccc(C(F)(F)c2nc(Nc3ccn[nH]3)c3cccn3n2)cc1
InChIInChI=1S/C16H11F3N6/c17-11-5-3-10(4-6-11)16(18,19)15-22-14(21-13-7-8-20-23-13)12-2-1-9-25(12)24-15/h1-9H,(H2,20,21,22,23,24)
InChIKeyQUSYNRPDJXJOPG-UHFFFAOYSA-N
XLogP3.48
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-N-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-N-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 58494466) is 2-[difluoro-(4-fluorophenyl)methyl]-N-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-[difluoro-(4-fluorophenyl)methyl]-N-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-[difluoro-(4-fluorophenyl)methyl]-N-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Fc1ccc(C(F)(F)c2nc(Nc3ccn[nH]3)c3cccn3n2)cc1.
What is the InChIKey of 2-[difluoro-(4-fluorophenyl)methyl]-N-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is QUSYNRPDJXJOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N6/c17-11-5-3-10(4-6-11)16(18,19)15-22-14(21-13-7-8-20-23-13)12-2-1-9-25(12)24-15/h1-9H,(H2,20,21,22,23,24).
What are the key properties of 2-[difluoro-(4-fluorophenyl)methyl]-N-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-[difluoro-(4-fluorophenyl)methyl]-N-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 344.30 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(4-fluorophenyl)methyl]-N-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 58494466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).